title: Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment.
abstract: Computer simulations of biological electron transfer reactions are reviewed with a focus on the calculation of reaction free energy (driving force) and reorganization free energy. Then a mixed quantum mechanical/molecular mechanical (QM/MM) approach is described which is designed for computation of these quantities for pure electron transfer reactions with large donor-acceptor separation distances. The method is applied to intra-protein electron transfer in Ru(bpy)(2)(im)His33 cytochrome c and the results compared to experimental data. Several modeling aspects which are important for successful calculation of free energies with QM/MM are discussed in detail.
authors.affiliation: Department of Chemistry, University of Cambridge, Cambridge, UK. jb376@cam.ac.uk
authors.forename: Jochen
authors.initials: J
authors.lastname: Blumberger
mesh_terms: D003198:Computer Simulation; D045304:Cytochromes c / Q000737:chemistry*; D004583:Electrons; D008954:Models, Biological; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D009942:Organometallic Compounds; D012428:Ruthenium; D045304:Cytochromes c